Search results for: new equations for quantum mechanics

Authors: Mostafa Sefidgar, Sohrab Zendehboudi, Hossein Bazmara, Madjid Soltani

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Based on findings from clinical applications, most drug treatments fail to eliminate malignant tumors completely even though drug delivery through systemic administration may inhibit their growth. Therefore, better understanding of tumor formation is crucial in developing more effective therapeutics. For this purpose, nowadays, solid tumor modeling and simulation results are used to predict how therapeutic drugs are transported to tumor cells by blood flow through capillaries and tissues. A solid tumor is investigated as a porous media for fluid flow simulation. Most of the studies use Darcy model for porous media. In Darcy model, the fluid friction is neglected and a few simplified assumptions are implemented. In this study, the effect of these assumptions is studied by considering Brinkman model. A multi scale mathematical method which calculates fluid flow to a solid tumor is used in this study to investigate how neglecting fluid friction affects the solid tumor simulation. In this work, the mathematical model in our previous studies is developed by considering two model of momentum equation for porous media: Darcy and Brinkman. The mathematical method involves processes such as fluid flow through solid tumor as porous media, extravasation of blood flow from vessels, blood flow through vessels and solute diffusion, convective transport in extracellular matrix. The sprouting angiogenesis model is used for generating capillary network and then fluid flow governing equations are implemented to calculate blood flow through the tumor-induced capillary network. Finally, the two models of porous media are used for modeling fluid flow in normal and tumor tissues in three different shapes of tumors. Simulations of interstitial fluid transport in a solid tumor demonstrate that the simplifications used in Darcy model affect the interstitial velocity and Brinkman model predicts a lower value for interstitial velocity than the values that Darcy model does.

Keywords: solid tumor, porous media, Darcy model, Brinkman model, drug delivery

Procedia PDF Downloads 294

Authors: P. Selyshchev

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Construction materials for nuclear facilities are operated under extreme thermal and radiation conditions. First of all, they are nuclear fuel, fuel assemblies, and reactor vessel. It places high demands on the control of their state, stability of their state, and their operating conditions. An irradiated material is a typical example of an open non-equilibrium system with nonlinear feedbacks between its elements. Fluxes of energy, matter and entropy maintain states which are far away from thermal equilibrium. The links that arise under irradiation are inherently nonlinear. They form the mechanisms of feed-backs that can lead to instability. Due to this instability the temperature of the sample, heat transfer, and the defect density can exceed the steady-state value in several times. This can lead to change of typical operation and an accident. Therefore, it is necessary to take into account the thermal instability to avoid the emergency situation. The point is that non-thermal energy can be accumulated in materials because irradiation produces defects (first of all these are vacancies and interstitial atoms), which are metastable. The stored energy is about energy of defect formation. Thus, an annealing of the defects is accompanied by releasing of non-thermal stored energy into thermal one. Temperature of the material grows. Increase of temperature results in acceleration of defect annealing. Density of the defects drops and temperature grows more and more quickly. The positive feed-back is formed and self-reinforcing annealing of radiation defects develops. To describe these phenomena a theoretical approach to thermal instability is developed via formalism of complex systems. We consider system of nonlinear differential equations for different components of microstructure and temperature. The qualitative analysis of this non-linear dynamical system is carried out. Conditions for development of instability have been obtained. Points of bifurcation have been found. Convenient way to represent obtained results is a set of phase portraits. It has been shown that different regimes of material state under irradiation can develop. Thus degradation of irradiated material can be limited by means of choice appropriate kind of evolution of materials under irradiation.

Keywords: irradiation, material, non-equilibrium state, nonlinear feed-back, thermal instability

Procedia PDF Downloads 264

Authors: Hamada Ahmed, Mervat A. Abdel-Latif, Alaa. A. Ghoraba, Samah A. Ganna

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An experiment was conducted to determine the effect of microbial phytase (Quantum Blue®) supplementation on layer chickens fed diets with required or low phosphorous level in corn-soybean based diets. One hundred and sixteen 23-week-old Lohman brown laying hens were used in 8-week feeding trial. Hens were randomly allotted into four treatments where the group (1) (control group) was fed basal diet without phytase, group (2) fed basal diet supplemented with phytase, group (3) fed diet supplemented with phytase as a replacement of 25% of monocalcium phosphate and group (4) fed diet supplemented with phytase as a replacement of 50% of monocalcium phosphate. Records on daily egg production, egg mass, egg weight and body weight of hens at the end of experimental period were recorded. Results revealed no significant (p ≥ 0.05) differences were observed among the other dietary treatments in BW, egg production, egg mass, feed intake or feed conversion when these parameters were evaluated over the duration of the experiment while egg weight showed significant (p < 0.05) increase in all phytase supplemented groups. There was no significant (p ≥ 0.05) differences in egg quality including egg length, egg width, egg shape index, yolk height, yolk width, yolk index, yolk weight and yolk albumin ratio while egg albumin was significantly increased (p < 0.05) in group (2) and group (3). Egg shell weight increased significantly (p < 0.05) in all phytase supplemented groups when compared with the control group also shell thickness increased significantly (p < 0.05) in both group (2 &3). No significant (P ≥ 0.05) difference was observed in serum Ca, P level while alkaline phosphatase was significantly (P ˂ 0.05) increased in group (3). Egg shell analysis showed increase in egg shell ash% in all phytase supplemented groups when compared with the control group, egg shell calcium % was higher in group (3) and group (4) than the control group while group (2) showed lower egg shell calcium% than the other experimental groups, egg shell phosphorous% was higher in all phytase supplemented groups than the control group. Phosphorous digestability was significantly (P ˂ 0.05) increased in all phytase supplemented groups than the control group and the highest p digestability was in group (4). Calcium digestability showed significant (P ˂ 0.05) increase in all phytase supplemented groups when compared with the control group and the highest digetability was in group (4).

Keywords: layers, microbial phytase, Ca and P availability, egg production, egg characteristics

Procedia PDF Downloads 185

Authors: Fang Liu, JiaJia Yao, GuanLin Wu, ZuMaoLi, XueYan Yang, HePeng Zhang, ZhiPeng Sun, JunShuai Xue

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The explosive increasing needs of data processing and information storage strongly drive the advancement of the binary logic system to multiple-valued logic system. Inherent negative differential resistance characteristic, ultra-high-speed switching time, and robust anti-irradiation capability make III-nitride resonant tunneling diode one of the most promising candidates for multi-valued logic devices. Here we report the monolithic integration of GaN resonant tunneling diodes in series to realize multiple negative differential resistance regions, obtaining at least three stable operating states. A multiply-by-three circuit is achieved by this combination, increasing the frequency of the input triangular wave from f0 to 3f0. The resonant tunneling diodes are grown by plasma-assistedmolecular beam epitaxy on free-standing c-plane GaN substrates, comprising double barriers and a single quantum well both at the atomic level. Device with a peak current density of 183kA/cm² in conjunction with a peak-to-valley current ratio (PVCR) of 2.07 is observed, which is the best result reported in nitride-based resonant tunneling diodes. Microwave oscillation event at room temperature was discovered with a fundamental frequency of 0.31GHz and an output power of 5.37μW, verifying the high repeatability and robustness of our device. The switching behavior measurement was successfully carried out, featuring rise and fall times in the order of picoseconds, which can be used in high-speed digital circuits. Limited by the measuring equipment and the layer structure, the switching time can be further improved. In general, this article presents a novel nitride device with multiple negative differential regions driven by the resonant tunneling mechanism, which can be used in high-speed multiple value logic field with reduced circuit complexity, demonstrating a new solution of nitride devices to break through the limitations of binary logic.

Keywords: GaN resonant tunneling diode, negative differential resistance, multiple-valued logic system, switching time, peak-to-valley current ratio

Procedia PDF Downloads 92

Authors: Esra Zengin, Sinan Akkar

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Reliable and accurate prediction of nonlinear structural response requires specification of appropriate earthquake ground motions to be used in nonlinear time history analysis. The current research has mainly focused on selection and manipulation of real earthquake records that can be seen as the most critical step in the performance based seismic design and assessment of the structures. Utilizing amplitude scaled ground motions that matches with the target spectra is commonly used technique for the estimation of nonlinear structural response. Representative ground motion ensembles are selected to match target spectrum such as scenario-based spectrum derived from ground motion prediction equations, Uniform Hazard Spectrum (UHS), Conditional Mean Spectrum (CMS) or Conditional Spectrum (CS). Different sets of criteria exist among those developed methodologies to select and scale ground motions with the objective of obtaining robust estimation of the structural performance. This study presents ground motion selection and scaling procedure that considers the spectral variability at target demand with the level of ground motion dispersion. The proposed methodology provides a set of ground motions whose response spectra match target median and corresponding variance within a specified period interval. The efficient and simple algorithm is used to assemble the ground motion sets. The scaling stage is based on the minimization of the error between scaled median and the target spectra where the dispersion of the earthquake shaking is preserved along the period interval. The impact of the spectral variability on nonlinear response distribution is investigated at the level of inelastic single degree of freedom systems. In order to see the effect of different selection and scaling methodologies on fragility curve estimations, results are compared with those obtained by CMS-based scaling methodology. The variability in fragility curves due to the consideration of dispersion in ground motion selection process is also examined.

Keywords: ground motion selection, scaling, uncertainty, fragility curve

Procedia PDF Downloads 581

Authors: M.Sivaramakrishnaiah, D. S .Nasan, P. V. Subhanjeneyulu, J. A. Sandeep Kumar, N. Sreenivasulu, B. V. Amarnath Reddy, B. Veeralingam

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Design, numerical simulation, fabrication, and physical experimentation of the Tesla’s Bladeless centripetal turbine for generating electrical power are presented in this research paper. 29 Pressurized air combined with water via a nozzle system is made to pass tangentially through a set of parallel smooth discs surfaces, which impart rotational motion to the discs fastened common shaft for the power generation. The power generated depends upon the fluid speed parameter leaving the nozzle inlet. Physically due to laminar boundary layer phenomena at smooth disc surface, the high speed fluid layers away from the plate moving against the low speed fluid layers nearer to the plate develop a tangential drag from the viscous shear forces. This compels the nearer layers to drag along with the high layers causing the disc to spin. Solid Works design software and fluid mechanics and machine elements design theories was used to compute mechanical design specifications of turbine parts like 48 mm diameter discs, common shaft, central exhaust, plenum chamber, swappable nozzle inlets, etc. Also, ANSYS CFX 2018 was used for the numerical 2 simulation of the physical phenomena encountered in the turbine working. When various numerical simulation and physical experimental results were verified, there is good agreement between them 6, both quantitatively and qualitatively. The sources of input and size of the blades may affect the power generated and turbine efficiency, respectively. The results may change if there is a change in the fluid flowing between the discs. The inlet fluid pressure versus turbine efficiency and the number of discs versus turbine power studies based on both results were carried out to develop the 8 relationships between the inlet and outlet parameters of the turbine. The present research work obtained the turbine efficiency in the range of 7-10%, and for this range; the electrical power output generated was 50-60 W.

Keywords: tesla turbine, cohesion type bladeless turbine, boundary layer theory, cohesion type bladeless turbine, tangential fluid flow, viscous and adhesive forces, plenum chamber, pico hydro systems

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Authors: Baladitya Swaika, Rahul Khatry

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Computer Adaptive Tests (CATs) is one of the most efficient ways for testing the cognitive abilities of students. CATs are based on Item Response Theory (IRT) which is based on item selection and ability estimation using statistical methods of maximum information selection/selection from posterior and maximum-likelihood (ML)/maximum a posteriori (MAP) estimators respectively. This study aims at combining both classical and Bayesian approaches to IRT to create a dataset which is then fed to a neural network which automates the process of ability estimation and then comparing it to traditional CAT models designed using IRT. This study uses python as the base coding language, pymc for statistical modelling of the IRT and scikit-learn for neural network implementations. On creation of the model and on comparison, it is found that the Neural Network based model performs 7-10% worse than the IRT model for score estimations. Although performing poorly, compared to the IRT model, the neural network model can be beneficially used in back-ends for reducing time complexity as the IRT model would have to re-calculate the ability every-time it gets a request whereas the prediction from a neural network could be done in a single step for an existing trained Regressor. This study also proposes a new kind of framework whereby the neural network model could be used to incorporate feature sets, other than the normal IRT feature set and use a neural network’s capacity of learning unknown functions to give rise to better CAT models. Categorical features like test type, etc. could be learnt and incorporated in IRT functions with the help of techniques like logistic regression and can be used to learn functions and expressed as models which may not be trivial to be expressed via equations. This kind of a framework, when implemented would be highly advantageous in psychometrics and cognitive assessments. This study gives a brief overview as to how neural networks can be used in adaptive testing, not only by reducing time-complexity but also by being able to incorporate newer and better datasets which would eventually lead to higher quality testing.

Keywords: computer adaptive tests, item response theory, machine learning, neural networks

Procedia PDF Downloads 169

Authors: Ese Urhie, Bosede Olopade, Muyiwa Oladosun, Henry Okodua

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In the past three and half decades, aside from the fact that the contribution of the industrial sector to gross domestic product in Nigeria has nose-dived, its performance has also been highly unstable. Investment funds needed to develop the industrial sector usually come from both internal and external sources. The internal sources include surplus generated within the industrial sector and surplus diverted from other sectors of the economy. It has been observed that due to the small size of the industrial sector in developing countries, very limited funds could be raised for further investment. External sources of funds which many currently industrialized and some ‘newly industrializing countries’ have benefited from including direct and indirect investment by foreign capitalists; foreign aid and loans; and investments by nationals living abroad. Foreign direct investment inflow in Nigeria has been declining since 2009 in both absolute and relative terms. High level of human capital has been identified as one of the crucial factors that explain the miraculous growth of the ‘Asian Tigers’. Its low level has also been identified as the major cause for the low level of FDI flow to Nigeria in particular and Africa in general. There has been positive, but slow improvement in human capital indicators in Nigeria in the past three decades. In spite of this, foreign direct investment inflow has not only been low; it has declined drastically in recent years. i) Why has the improvement in human capital in Nigeria failed to attract more FDI inflow? ii) To what extent does the level of human capital influence FDI inflow in Nigeria? iii) Is there a threshold of human capital stock that guarantees sustained inflow of FDI? iv) Does the quality of human capital matter? v) Does the influence of other (negative) factors outweigh the benefits of human capital? Using time series secondary data, a system of equations is employed to evaluate the effect of human capital on FDI inflow in Nigeria on one hand and the effect of FDI on the level of industrialization on the other. A weak relationship between human capital and FDI is expected, while a strong relationship between FDI and industrial growth is expected from the result.

Keywords: human capital, foreign direct investment, industrialization, gross domestic product

Procedia PDF Downloads 227

Authors: Abulbasit G. Abdulsayid, Zinab F. Abdulla, Asma A. Omer

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On the ground that the orifice plate is relatively inexpensive, requires very little maintenance and only calibrated during the occasion of plant turnaround, the orifice plate has turned to be in a real prevalent use in gas industry. Inaccuracy of measurement in the fiscal metering stations may highly be accounted to be the most vital factor for mischarges in the natural gas industry in Libya. A very trivial error in measurement can add up a fast escalating financial burden to the custodian transactions. The unaccounted gas quantity transferred annually via orifice plates in Libya, could be estimated in an extent of multi-million dollars. As the oil and gas wealth is the solely source of income to Libya, every effort is now being exerted to improve the accuracy of existing orifice metering facilities. Discharge coefficient has become pivotal in current researches undertaken in this regard. Hence, increasing the knowledge of the flow field in a typical orifice meter is indispensable. Recently and in a drastic pace, the CFD has become the most time and cost efficient versatile tool for in-depth analysis of fluid mechanics, heat and mass transfer of various industrial applications. Getting deeper into the physical phenomena lied beneath and predicting all relevant parameters and variables with high spatial and temporal resolution have been the greatest weighing pros counting for CFD. In this paper, flow phenomena for air passing through an orifice meter were numerically analyzed with CFD code based modeling, giving important information about the effect of orifice plate specifications on the discharge coefficient for three different tappings locations, i.e., flange tappings, D and D/2 tappings compared with vena contracta tappings. Discharge coefficients were paralleled with discharge coefficients estimated by ISO 5167. The influences of orifice plate bore thickness, orifice plate thickness, beveled angle, perpendicularity and buckling of the orifice plate, were all duly investigated. A case of an orifice meter whose pipe diameter of 2 in, beta ratio of 0.5 and Reynolds number of 91100, was taken as a model. The results highlighted that the discharge coefficients were highly responsive to the variation of plate specifications and under all cases, the discharge coefficients for D and D/2 tappings were very close to that of vena contracta tappings which were believed as an ideal arrangement. Also, in general sense, it was appreciated that the standard equation in ISO 5167, by which the discharge coefficient was calculated, cannot capture the variation of the plate specifications and thus further thorough considerations would be still needed.

Keywords: CFD, discharge coefficients, orifice meter, orifice plate specifications

Procedia PDF Downloads 115

Authors: Ahmed Saeed, Sadok Sassi, Mohammad Roshun

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Gears are important components with a vital role in many rotating machines. One of the common gear failure causes is tooth fatigue crack; however, its early detection is still a challenging task. The objective of this study is to develop a numerical model that simulates the effect of teeth cracks on the resulting gears vibrations and permits consequently to perform an early fault detection. In contrast to other published papers, this work incorporates the possibility of multiple simultaneous cracks with different depths. As cracks alter significantly the stiffness of the tooth, finite element software is used to determine the stiffness variation with respect to the angular position, for different combinations of crack orientation and depth. A simplified six degrees of freedom nonlinear lumped parameter model of a one-stage spur gear system is proposed to study the vibration with and without cracks. The model developed for calculating the stiffness with the crack permitted to update the physical parameters of the second-degree-of-freedom equations of motions describing the vibration of the gearbox. The vibration simulation results of the gearbox were by obtained using Simulink/Matlab. The effect of one crack with different levels was studied thoroughly. The change in the mesh stiffness and the vibration response were found to be consistent with previously published works. In addition, various statistical time domain parameters were considered. They showed different degrees of sensitivity toward the crack depth. Multiple cracks were also introduced at different locations and the vibration response along with the statistical parameters were obtained again for a general case of degradation (increase in crack depth, crack number and crack locations). It was found that although some parameters increase in value as the deterioration level increases, they show almost no change or even decrease when the number of cracks increases. Therefore, the use of any statistical parameters could be misleading if not considered in an appropriate way.

Keywords: Spur gear, cracked tooth, numerical simulation, time-domain parameters

Procedia PDF Downloads 260

Authors: A. Terfous, Y. Liu, A. Ghenaim, P. A. Garambois

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With increasing urbanization worldwide, it is crucial to sustainably manage sediment flows in urban networks and especially in stormwater detention basins. One key aspect is to propose optimized designs for detention tanks in order to best reduce flood peak flows and in the meantime settle particles. It is, therefore, necessary to understand complex flows patterns and sediment deposition conditions in stormwater detention basins. The aim of this paper is to study flow structure and particle deposition pattern for a given tank geometry in view to control and maximize sediment deposition. Both numerical simulation and experimental works were done to investigate the flow and sediment distribution in a storm tank with a cavity. As it can be indicated, the settle distribution of the particle in a rectangular tank is mainly determined by the flow patterns and the bed shear stress. The flow patterns in a rectangular tank differ with different geometry, entrance flow rate and the water depth. With the changing of flow patterns, the bed shear stress will change respectively, which also play an influence on the particle settling. The accumulation of the particle in the bed changes the conditions at the bottom, which is ignored in the investigations, however it worth much more attention, the influence of the accumulation of the particle on the sedimentation should be important. The approach presented here is based on the resolution of the Reynolds averaged Navier-Stokes equations to account for turbulent effects and also a passive particle transport model. An analysis of particle deposition conditions is presented in this paper in terms of flow velocities and turbulence patterns. Then sediment deposition zones are presented thanks to the modeling with particle tracking method. It is shown that two recirculation zones seem to significantly influence sediment deposition. Due to the possible overestimation of particle trap efficiency with standard wall functions and stick conditions, further investigations seem required for basal boundary conditions based on turbulent kinetic energy and shear stress. These observations are confirmed by experimental investigations processed in the laboratory.

Keywords: storm sewers, sediment deposition, numerical simulation, experimental investigation

Procedia PDF Downloads 319

Authors: Mohamad Molavi Nojumi, Xiaodong Wang

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In this research fracture behaviour of linear elastic isotropic functionally graded materials (FGMs) are investigated using modified finite element method (FEM). FGMs are advantageous because they enhance the bonding strength of two incompatible materials, and reduce the residual stress and thermal stress. Ceramic/metals are a main type of FGMs. Ceramic materials are brittle. So, there is high possibility of crack existence during fabrication or in-service loading. In addition, damage analysis is necessary for a safe and efficient design. FEM is a strong numerical tool for analyzing complicated problems. Thus, FEM is used to investigate the fracture behaviour of FGMs. Here an accurate 9-node biquadratic quadrilateral graded element is proposed in which the influence of the variation of material properties is considered at the element level. The stiffness matrix of graded elements is obtained using the principle of minimum potential energy. The implementation of graded elements prevents the forced sudden jump of material properties in traditional finite elements for modelling FGMs. Numerical results are verified with existing solutions. Different numerical simulations are carried out to model stationary crack problems in nonhomogeneous plates. In these simulations, material variation is supposed to happen in directions perpendicular and parallel to the crack line. Two special linear and exponential functions have been utilized to model the material gradient as they are mostly discussed in literature. Also, various sizes of the crack length are considered. A major difference in the fracture behaviour of FGMs and homogeneous materials is related to the break of material symmetry. For example, when the material gradation direction is normal to the crack line, even under applying the mode I loading there exists coupled modes I and II of fracture which originates from the induced shear in the model. Therefore, the necessity of the proper modelling of the material variation should be considered in capturing the fracture behaviour of FGMs specially, when the material gradient index is high. Fracture properties such as mode I and mode II stress intensity factors (SIFs), energy release rates, and field variables near the crack tip are investigated and compared with results obtained using conventional homogeneous elements. It is revealed that graded elements provide higher accuracy with less effort in comparison with conventional homogeneous elements.

Keywords: finite element, fracture mechanics, functionally graded materials, graded element

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Authors: Qier Wu, Issam Takla, Thomas Rougelot, Nicolas Burlion

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In the framework of French underground disposal of intermediate level radioactive wastes, concrete is widely used as a construction material for containers and tunnels. Drying shrinkage is one of the most disadvantageous phenomena of concrete structures. Cracks generated by differential shrinkage could impair the mechanical behavior, increase the permeability of concrete and act as a preferential path for aggressive species, hence leading to an overall decrease in durability and serviceability. It is of great interest to understand the drying shrinkage phenomenon in order to predict and even to control the strains of concrete. The question is whether the results obtained from laboratory samples are in accordance with the measurements on a real structure. Another question concerns the influence of reinforcement on drying shrinkage of concrete. As part of a global project with Andra (French National Radioactive Waste Management Agency), the present study aims to experimentally investigate the scale effect as well as the influence of reinforcement on the development of drying shrinkage of two high performance concretes (based on CEM I and CEM V cements, according to European standards). Various sizes of samples are chosen, from ordinary laboratory specimens up to real-scale specimens: prismatic specimens with different volume-to-surface (V/S) ratios, thin slices (thickness of 2 mm), cylinders with different sizes (37 and 160 mm in diameter), hollow cylinders, cylindrical columns (height of 1000 mm) and square columns (320×320×1000 mm). The square columns have been manufactured with different reinforcement rates and can be considered as mini-structures, to approximate the behavior of a real voussoir from the waste disposal facility. All the samples are kept, in a first stage, at 20°C and 50% of relative humidity (initial conditions in the tunnel) in a specific climatic chamber developed by the Laboratory of Mechanics of Lille. The mass evolution and the drying shrinkage are monitored regularly. The obtained results show that the specimen size has a great impact on water loss and drying shrinkage of concrete. The specimens with a smaller V/S ratio and a smaller size have a bigger drying shrinkage. The correlation between mass variation and drying shrinkage follows the same tendency for all specimens in spite of the size difference. However, the influence of reinforcement rate on drying shrinkage is not clear based on the present results. The second stage of conservation (50°C and 30% of relative humidity) could give additional results on these influences.

Keywords: concrete, drying shrinkage, mass evolution, reinforcement, scale effect

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Authors: R. Blythman, N. Jeffers, T. Persoons, D. B. Murray

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The exploitation of flow pulsation in micro- and mini-channels is a potentially useful technique for enhancing cooling of high-end photonics and electronics systems. It is thought that pulsation alters the thickness of the hydrodynamic and thermal boundary layers, and hence affects the overall thermal resistance of the heat sink. Although the fluid mechanics and heat transfer are inextricably linked, it can be useful to decouple the parameters to better understand the mechanisms underlying any heat transfer enhancement. Using two-dimensional, two-component particle image velocimetry, the current work intends to characterize the heat transfer mechanisms in pulsating flow with a mean Reynolds number of 48 by experimentally quantifying the hydrodynamics of a generic liquid-cooled channel geometry. Flows circulated through the test section by a gear pump are modulated using a controller to achieve sinusoidal flow pulsations with Womersley numbers of 7.45 and 2.36 and an amplitude ratio of 0.75. It is found that the transient characteristics of the measured velocity profiles are dependent on the speed of oscillation, in accordance with the analytical solution for flow in a rectangular channel. A large velocity overshoot is observed close to the wall at high frequencies, resulting from the interaction of near-wall viscous stresses and inertial effects of the main fluid body. The steep velocity gradients at the wall are indicative of augmented heat transfer, although the local flow reversal may reduce the upstream temperature difference in heat transfer applications. While unsteady effects remain evident at the lower frequency, the annular effect subsides and retreats from the wall. The shear rate at the wall is increased during the accelerating half-cycle and decreased during deceleration compared to steady flow, suggesting that the flow may experience both enhanced and diminished heat transfer during a single period. Hence, the thickness of the hydrodynamic boundary layer is reduced for positively moving flow during one half of the pulsation cycle at the investigated frequencies. It is expected that the size of the thermal boundary layer is similarly reduced during the cycle, leading to intervals of heat transfer enhancement.

Keywords: Heat transfer enhancement, particle image velocimetry, localized and time-resolved velocity, photonics and electronics cooling, pulsating flow, Richardson’s annular effect

Procedia PDF Downloads 342

Authors: Abdulaziz F. Ettir, Ghait Bashir, Tarek S. Duzan

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A proper well planning is very vital to achieve any successful drilling program on the basis of preventing, overcome all drilling problems and minimize cost operations. Since the hydraulic system plays an active role during the drilling operations, that will lead to accelerate the drilling effort and lower the overall well cost. Likewise, an improperly designed hydraulic system can slow drill rate, fail to clean the hole of cuttings, and cause kicks. In most cases, common sense and commercially available computer programs are the only elements required to design the hydraulic system. Drilling optimization is the logical process of analyzing effects and interactions of drilling variables through applied drilling and hydraulic equations and mathematical modeling to achieve maximum drilling efficiency with minimize drilling cost. In this paper, practical software adopted in this paper to define drilling optimization models including four different optimum keys, namely Opti-flow, Opti-clean, Opti-slip and Opti-nozzle that can help to achieve high drilling efficiency with lower cost. The used data in this research from vertical and horizontal wells were recently drilled in Waha Oil Company fields. The input data are: Formation type, Geopressures, Hole Geometry, Bottom hole assembly and Mud reghology. Upon data analysis, all the results from wells show that the proposed program provides a high accuracy than that proposed from the company in terms of hole cleaning efficiency, and cost break down if we consider that the actual data as a reference base for all wells. Finally, it is recommended to use the established Optimization calculations software at drilling design to achieve correct drilling parameters that can provide high drilling efficiency, borehole cleaning and all other hydraulic parameters which assist to minimize hole problems and control drilling operation costs.

Keywords: optimum keys, namely opti-flow, opti-clean, opti-slip and opti-nozzle

Procedia PDF Downloads 316

Authors: Davut Disci

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Objective: to measure the factors affecting expectations and intentions of using mobile phone in educational contexts by university students, using advanced equations and modeling techniques. Design and Methodology: According to the literature, Mobile Addiction, Parental Surveillance- Safety/Security, Social Relations, and Mobile Behavior are most used terms of defining mobile use of people. Therefore these variables are tried to be measured to find and estimate their effects on expectations and intentions of using mobile phone in educational context. 421 university students participated in this study and there are 229 Female and 192 Male students. For the purpose of examining the mobile behavior and educational expectations and intentions, a questionnaire is prepared and applied to the participants who had to answer all the questions online. Furthermore, responses to close-ended questions are analyzed by using The Statistical Package for Social Sciences(SPSS) software, reliabilities are measured by Cronbach’s Alpha analysis and hypothesis are examined via using Multiple Regression and Linear Regression analysis and the model is tested with Structural Equation Modeling(SEM) technique which is important for testing the model scientifically. Besides these responses, open-ended questions are taken into consideration. Results: When analyzing data gathered from close-ended questions, it is found that Mobile Addiction, Parental Surveillance, Social Relations and Frequency of Using Mobile Phone Applications are affecting the mobile behavior of the participants in different levels, helping them to use mobile phone in educational context. Moreover, as for open-ended questions, participants stated that they use many mobile applications in their learning environment in terms of contacting with friends, watching educational videos, finding course material via internet. They also agree in that mobile phone brings greater flexibility to their lives. According to the SEM results the model is not evaluated and it can be said that it may be improved to show in SEM besides in multiple regression. Conclusion: This study shows that the specified model can be used by educationalist, school authorities to improve their learning environment.

Keywords: education, mobile behavior, mobile learning, technology, Turkey

Procedia PDF Downloads 417

Authors: Adedayo Adeleke, Dineo Pule

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The ongoing load-shedding in most parts of South Africa, combined with climate change causing severe drought conditions in Cape Town, has left electricity consumers seeking alternative sources of power and water. Solar energy, which is abundant in most parts of South Africa and is regarded as a clean and renewable source of energy, allows for the generation of electricity via solar photovoltaic systems. Rainwater harvesting is the collection and storage of rainwater from building rooftops, allowing people without access to water to collect it. The lack of dependable energy and water source must be addressed by shifting to solar energy via solar photovoltaic systems and rainwater harvesting. Before this can be done, the potential of building rooftops must be assessed to determine whether solar energy and rainwater harvesting will be able to meet or significantly contribute to Atlantis industrial areas' electricity and water demands. This research project presents methods and approaches for automatically extracting building rooftops in Atlantis industrial areas and evaluating their potential for solar photovoltaics and rainwater harvesting systems using Light Detection and Ranging (LiDAR) data and aerial imagery. The four objectives were to: (1) identify an optimal method of extracting building rooftops from aerial imagery and LiDAR data; (2) identify a suitable solar radiation model that can provide a global solar radiation estimate of the study area; (3) estimate solar photovoltaic potential overbuilding rooftop; and (4) estimate the amount of rainwater that can be harvested from the building rooftop in the study area. Mapflow, a plugin found in Quantum Geographic Information System(GIS) was used to automatically extract building rooftops using aerial imagery. The mean annual rainfall in Cape Town was obtained from a 29-year rainfall period (1991- 2020) and used to calculate the amount of rainwater that can be harvested from building rooftops. The potential for rainwater harvesting and solar photovoltaic systems was assessed, and it can be concluded that there is potential for these systems but only to supplement the existing resource supply and offer relief in times of drought and load-shedding.

Keywords: roof potential, rainwater harvesting, urban plan, roof extraction

Procedia PDF Downloads 110

Authors: Davut Disci

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Objective: to measure the factors affecting expectations and intentions of using mobile phone in educational contexts by university students, using advanced equations and modeling techniques. Design and Methodology: According to the literature, Mobile Addiction, Parental Surveillance-Safety/Security, Social Relations, and Mobile Behavior are most used terms of defining mobile use of people. Therefore, these variables are tried to be measured to find and estimate their effects on expectations and intentions of using mobile phone in educational context. 421 university students participated in this study and there are 229 Female and 192 Male students. For the purpose of examining the mobile behavior and educational expectations and intentions, a questionnaire is prepared and applied to the participants who had to answer all the questions online. Furthermore, responses to close-ended questions are analyzed by using The Statistical Package for Social Sciences(SPSS) software, reliabilities are measured by Cronbach’s Alpha analysis and hypothesis are examined via using Multiple Regression and Linear Regression analysis and the model is tested with Structural Equation Modeling (SEM) technique which is important for testing the model scientifically. Besides these responses, open-ended questions are taken into consideration. Results: When analyzing data gathered from close-ended questions, it is found that Mobile Addiction, Parental Surveillance, Social Relations and Frequency of Using Mobile Phone Applications are affecting the mobile behavior of the participants in different levels, helping them to use mobile phone in educational context. Moreover, as for open-ended questions, participants stated that they use many mobile applications in their learning environment in terms of contacting with friends, watching educational videos, finding course material via internet. They also agree in that mobile phone brings greater flexibility to their lives. According to the SEM results the model is not evaluated and it can be said that it may be improved to show in SEM besides in multiple regression. Conclusion: This study shows that the specified model can be used by educationalist, school authorities to improve their learning environment.

Keywords: learning technology, instructional technology, mobile learning, technology

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Authors: Deniz Guven, Wil Ward, Jinming Duan, Li Bai

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Over the past two decades or so, Optical Coherence Tomography (OCT) has been used to diagnose retina and optic nerve diseases. The retinal nerve fibre layer, for example, is a powerful diagnostic marker for detecting and staging glaucoma. With the advances in optical imaging hardware, the adoption of OCT is now commonplace in clinics. More and more OCT images are being generated, and for these OCT images to have clinical applicability, accurate automated OCT image segmentation software is needed. Oct image segmentation is still an active research area, as OCT images are inherently noisy, with the multiplicative speckling noise. Simple edge detection algorithms are unsuitable for detecting retinal layer boundaries in OCT images. Intensity fluctuation, motion artefact, and the presence of blood vessels also decrease further OCT image quality. In this paper, we introduce a new method for segmenting three-dimensional (3D) OCT images. This involves the use of a Kalman filter, which is commonly used in computer vision for object tracking. The Kalman filter is applied to the 3D OCT image volume to track the retinal layer boundaries through the slices within the volume and thus segmenting the 3D image. Specifically, after some pre-processing of the OCT images, points on the retinal layer boundaries in the first image are identified, and curve fitting is applied to them such that the layer boundaries can be represented by the coefficients of the curve equations. These coefficients then form the state space for the Kalman Filter. The filter then produces an optimal estimate of the current state of the system by updating its previous state using the measurements available in the form of a feedback control loop. The results show that the algorithm can be used to segment the retinal layers in OCT images. One of the limitations of the current algorithm is that the curve representation of the retinal layer boundary does not work well when the layer boundary is split into two, e.g., at the optic nerve, the layer boundary split into two. This maybe resolved by using a different approach to representing the boundaries, such as b-splines or level sets. The use of a Kalman filter shows promise to developing accurate and effective 3D OCT segmentation methods.

Keywords: optical coherence tomography, image segmentation, Kalman filter, object tracking

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Authors: Yenny Paola Morales Cortés, Fabián Rico Rodríguez, Juan Carlos Serrato Bermúdez, Carlos Arturo Martínez Riascos

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Numerous benefits of galactooligosaccharides (GOS) as prebiotics have motivated the study of enzymatic processes for their production. These processes have special complexities due to several factors that make difficult high productivity, such as enzyme type, reaction medium pH, substrate concentrations and presence of inhibitors, among others. In the present work the production of galactooligosaccharides (with different degrees of polymerization: two, three and four) from lactose was studied. The study considers the formulation of a mathematical model that predicts the production of GOS from lactose using the enzyme β-galactosidase. The effect of pH in the reaction was studied. For that, phosphate buffer was used and with this was evaluated three pH values (6.0.6.5 and 7.0). Thus it was observed that at pH 6.0 the enzymatic activity insignificant. On the other hand, at pH 7.0 the enzymatic activity was approximately 27 times greater than at 6.5. The last result differs from previously reported results. Therefore, pH 7.0 was chosen as working pH. Additionally, the enzyme concentration was analyzed, which allowed observing that the effect of the concentration depends on the pH and the concentration was set for the following studies in 0.272 mM. Afterwards, experiments were performed varying the lactose concentration to evaluate its effects on the process and to generate the data for the adjustment of the mathematical model parameters. The mathematical model considers the reactions of lactose hydrolysis and transgalactosylation for the production of disaccharides and trisaccharides, with their inverse reactions. The production of tetrasaccharides was negligible and, because of that, it was not included in the model. The reaction was monitored by HPLC and for the quantitative analysis of the experimental data the Matlab programming language was used, including solvers for differential equations systems integration (ode15s) and nonlinear problems optimization (fminunc). The results confirm that the transgalactosylation and hydrolysis reactions are reversible, additionally inhibition by glucose and galactose is observed on the production of GOS. In relation to the production process of galactooligosaccharides, the results show that it is necessary to have high initial concentrations of lactose considering that favors the transgalactosylation reaction, while low concentrations favor hydrolysis reactions.

Keywords: β-galactosidase, galactooligosaccharides, inhibition, lactose, Matlab, modeling

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Authors: Salomão Manuel Francisco, Manuel António Salgueiro Da Silva, Bento Filipe Barreiras Pinto Cavadas, Teresa Monteiro Seixas

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In bachelor's degrees in Physics Education framework in Angola, and to a certain extent, within the community of Portuguese language countries (CPLP), teaching methodologies rely heavily on theoretical memorization and mathematical demonstrations. This approach often discourages students, particularly the female population, as the reliance on theoretical mathematical demonstrations generates the perception of Physics as an arduous, challenging discipline. To address this challenge and recognize the value of practical application as an evaluative criterion of material truth, we propose a practical activity in Environmental Physics that will be shared with Angolan higher education teachers, who will receive full scaffolding and support from the authors. These teachers, adopting and developing similar activities in a classroom setting, will contribute to the environmental education framework as well. Additionally, this work aligns with different goals of UNESCO's 2030 agenda, namely, specifically, goals 4, 5, 7, 11, 13, and 17. The experimental activity developed in this work is centered around the demonstration of the photovoltaic effect and its application for renewable energy production. The first objective of the activity is to study the variation of electrical power supplied by a photovoltaic system (PV) to an electrical circuit as the angle of light incidence changes. Students can observe that the power supplied to the circuit is greater when light rays fall perpendicularly on the PV. However, as the angle of incidence increases, resulting in a larger area covered by the light rays, the power supplied to the circuit decreases due to lower irradiance. The second objective is to demonstrate that the power output can be maximized by adjusting the circuit load resistance at each irradiance value. In these two parts of the activity, students can analyze experimental data taking into account the irradiance law and the equivalent circuit description of a PV cell. Through detailed data analysis, students are also expected to assess the effects of temperature on PV efficiency degradation and the efficiency enhancement provided by light concentration mechanisms. As a third objective, students can explore how the color of incident light affects the PV output power, considering the quantum nature of light and its interaction with the PV system.

Keywords: experiments, irradiation law, physic teaching, photovoltaic effect

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Authors: David Nieto Simavilla, Wilco M. H. Verbeeten

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The viscoelastic behavior of polymeric flows under isothermal conditions has been extensively researched. However, most of the processing of polymeric materials occurs under non-isothermal conditions and understanding the linkage between the thermo-physical properties and the process state variables remains a challenge. Furthermore, the cost and energy required to manufacture, recycle and dispose polymers is strongly affected by the thermo-physical properties and their dependence on state variables such as temperature and stress. Experiments show that thermal conductivity in flowing polymers is anisotropic (i.e. direction dependent). This phenomenon has been previously omitted in the study and simulation of industrially relevant flows. Our work combines experimental evidence of a universal relationship between thermal conductivity and stress tensors (i.e. the stress-thermal rule) with differential constitutive equations for the viscoelastic behavior of polymers to provide predictions for the anisotropy in thermal conductivity in uniaxial, planar, equibiaxial and shear flow in commercial polymers. A particular focus is placed on the eXtended Pom-Pom model which is able to capture the non-linear behavior in both shear and elongation flows. The predictions provided by this approach are amenable to implementation in finite elements packages, since viscoelastic and thermal behavior can be described by a single equation. Our results include predictions for flow-induced anisotropy in thermal conductivity for low and high density polyethylene as well as confirmation of our method through comparison with a number of thermoplastic systems for which measurements of anisotropy in thermal conductivity are available. Remarkably, this approach allows for universal predictions of anisotropy in thermal conductivity that can be used in simulations of complex flows in which only the most fundamental rheological behavior of the material has been previously characterized (i.e. there is no need for additional adjusting parameters other than those in the constitutive model). Accounting for polymers anisotropy in thermal conductivity in industrially relevant flows benefits the optimization of manufacturing processes as well as the mechanical and thermal performance of finalized plastic products during use.

Keywords: anisotropy, differential constitutive models, flow simulations in polymers, thermal conductivity

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Authors: Sungin Jeong

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This paper presents a linear oscillating generator of cylindrical type for hybrid electric vehicle application. The focus of the study is the suggestion of the optimal model and the design rule of the cylindrical linear oscillating generator with permanent magnet in the back-iron translator. The cylindrical topology is achieved using equivalent magnetic circuit considering leakage elements as initial modeling. This topology with permanent magnet in the back-iron translator is described by number of phases and displacement of stroke. For more accurate analysis of an oscillating machine, it will be compared by moving just one-pole pitch forward and backward the thrust of single-phase system and three-phase system. Through the analysis and comparison, a single-phase system of cylindrical topology as the optimal topology is selected. Finally, the detailed design of the optimal topology takes the magnetic saturation effects into account by finite element analysis. Besides, the losses are examined to obtain more accurate results; copper loss in the conductors of machine windings, eddy-current loss of permanent magnet, and iron-loss of specific material of electrical steel. The considerations of thermal performances and mechanical robustness are essential, because they have an effect on the entire efficiency and the insulations of the machine due to the losses of the high temperature generated in each region of the generator. Besides electric machine with linear oscillating movement requires a support system that can resist dynamic forces and mechanical masses. As a result, the fatigue analysis of shaft is achieved by the kinetic equations. Also, the thermal characteristics are analyzed by the operating frequency in each region. The results of this study will give a very important design rule in the design of linear oscillating machines. It enables us to more accurate machine design and more accurate prediction of machine performances.

Keywords: equivalent magnetic circuit, finite element analysis, hybrid electric vehicle, linear oscillating generator

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Authors: Michal Bialy, Marcin Szlachetka, Mateusz Paszko

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This paper discusses the CFD results of heat transfer in water channels in the engine body. The research engine was a newly designed Diesel combustion engine. The engine has three cylinders with three pairs of opposed pistons inside. The engine will be able to generate 100 kW mechanical power at a crankshaft speed of 3,800-4,000 rpm. The water channels are in the engine body along the axis of the three cylinders. These channels are around the three combustion chambers. The water channels transfer combustion heat that occurs the cylinders to the external radiator. This CFD research was based on the ANSYS Fluent software and aimed to optimize the geometry of the water channels. These channels should have a maximum flow of heat from the combustion chamber or the external radiator. Based on the parallel simulation research, the boundary and initial conditions enabled us to specify average values of key parameters for our numerical analysis. Our simulation used the average momentum equations and turbulence model k-epsilon double equation. There was also used a real k-epsilon model with a function of a standard wall. The turbulence intensity factor was 10%. The working fluid mass flow rate was calculated for a single typical value, specified in line with the research into the flow rate of automotive engine cooling pumps used in engines of similar power. The research uses a series of geometric models which differ, for instance, in the shape of the cross-section of the channel along the axis of the cylinder. The results are presented as colourful distribution maps of temperature, speed fields and heat flow through the cylinder walls. Due to limitations of space, our paper presents the results on the most representative geometric model only. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK ‘PZL-KALISZ’ S.A. and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: Ansys fluent, combustion engine, computational fluid dynamics CFD, cooling system

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Authors: A. Giannakopoulos, S. B. Buckley

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Problem solving in any field is recognised as a prerequisite for any advancement in knowledge. For example in South Africa it is one of the seven critical outcomes of education together with critical thinking. As a systematic way to problem solving was initiated in mathematics by the great mathematician George Polya (the father of problem solving), more detailed and comprehensive ways in problem solving have been developed. This paper is based on the findings by the author and subsequent recommendations for further research in problem solving and critical thinking. Although the study was done in mathematics, there is no doubt by now in almost anyone’s mind that mathematics is involved to a greater or a lesser extent in all fields, from symbols, to variables, to equations, to logic, to critical thinking. Therefore it stands to reason that mathematical principles and learning cannot be divorced from any field. In management of knowledge situations, the types of problems are similar to mathematics problems varying from simple to analogical to complex; from well-structured to ill-structured problems. While simple problems could be solved by employees by adhering to prescribed sequential steps (the process), analogical and complex problems cannot be proceduralised and that diminishes the capacity of the organisation of knowledge creation and innovation. The low efficiency in some organisations and the low pass rates in mathematics prompted the author to view problem solving as a product. The authors argue that using mathematical approaches to knowledge management problem solving and treating problem solving as a product will empower the employee through further training to tackle analogical and complex problems. The question the authors asked was: If it is true that problem solving and critical thinking are indeed basic skills necessary for advancement of knowledge why is there so little literature of knowledge management (KM) about them and how they are connected and advance KM?This paper concludes with a conceptual model which is based on general accepted principles of knowledge acquisition (developing a learning organisation), knowledge creation, sharing, disseminating and storing thereof, the five pillars of knowledge management (KM). This model, also expands on Gray’s framework on KM practices and problem solving and opens the doors to a new approach to training employees in general and domain specific areas problems which can be adapted in any type of organisation.

Keywords: critical thinking, knowledge management, mathematics, problem solving

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Authors: Victor Lopez-Richard, Rafael Schio Wengenroth Silva, Fabian Hartmann

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Memcomputing is a computational paradigm that combines information processing and storage on the same physical platform. Key elements for this topic are devices with an inherent memory, such as memristors, memcapacitors, and meminductors. Despite the widespread emergence of memory effects in various solid systems, a clear understanding of the basic microscopic mechanisms that trigger them is still a puzzling task. We report basic ingredients of the theory of solid-state transport, intrinsic to a wide range of mechanisms, as sufficient conditions for a memristive response that points to the natural emergence of memory. This emergence should be discernible under an adequate set of driving inputs, as highlighted by our theoretical prediction and general common trends can be thus listed that become a rule and not the exception, with contrasting signatures according to symmetry constraints, either built-in or induced by external factors at the microscopic level. Explicit analytical figures of merit for the memory modulation of the conductance are presented, unveiling very concise and accessible correlations between general intrinsic microscopic parameters such as relaxation times, activation energies, and efficiencies (encountered throughout various fields in Physics) with external drives: voltage pulses, temperature, illumination, etc. These building blocks of memory can be extended to a vast universe of materials and devices, with combinations of parallel and independent transport channels, providing an efficient and unified physical explanation for a wide class of resistive memory devices that have emerged in recent years. Its simplicity and practicality have also allowed a direct correlation with reported experimental observations with the potential of pointing out the optimal driving configurations. The main methodological tools used to combine three quantum transport approaches, Drude-like model, Landauer-Buttiker formalism, and field-effect transistor emulators, with the microscopic characterization of nonequilibrium dynamics. Both qualitative and quantitative agreements with available experimental responses are provided for validating the main hypothesis. This analysis also shades light on the basic universality of complex natural impedances of systems out of equilibrium and might help pave the way for new trends in the area of memory formation as well as in its technological applications.

Keywords: memories, memdevices, memristors, nonequilibrium states

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Authors: Adeaga Ibiyemi Iyabo, Adeaga Oyetunde Adeoye

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Interestingly, mechanical drying methods has played a major role in the commercialization of agricultural and agricultural allied sectors. In the overall, drying enhances the favorable storability and preservation of agricultural produce which in turn promotes its producibility, marketability, salability, and profitability. Recent researches have shown that solar drying is easier, affordable, controllable, and of course, cleaner and purer than other means of drying methods. It is, therefore, needful to persistently appraise solar dryers with a view to improving on the existing advantages. In this paper, mathematical equations were formulated for solar dryer using mass conservation law, material balance law and least cost savings method. Computer codes were written in Visual Basic.Net. The developed computer software, which considered Ibadan, a strategic south-western geographical location in Nigeria, was used to investigate the relationship between variable orientation angle of flat plate collector on solar energy trapped, derived monthly heat load, available energy supplied by solar and fraction supplied by solar energy when 50000 Kg/Month of produce was dried over a year. At variable collector tilt angle of 10°.13°,15°,18°, 20°, the derived monthly heat load, available energy supplied by solar were 1211224.63MJ, 102121.34MJ, 0.111; 3299274.63MJ, 10121.34MJ, 0.132; 5999364.706MJ, 171222.859MJ, 0.286; 4211224.63MJ, 132121.34MJ, 0.121; 2200224.63MJ, 112121.34MJ, 0.104, respectively .These results showed that if optimum collector angle is not reached, those factors needed for efficient and cost reduction drying will be difficult to attain. Therefore, this software has revealed that off - optimum collector angle in commercial solar drying does not worth it, hence the importance of the software in decision making as to the optimum collector angle of orientation.

Keywords: energy, ibadan, heat - load, visual-basic.net

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Authors: Irati Barandiaran, Xabier Velasco-Iza, Galder Kortaberria

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Hybrid inorganic/organic nanostructured materials based on block copolymers are of considerable interest in the field of Nanotechnology, taking into account that these nanocomposites combine the properties of polymer matrix and the unique properties of the added nanoparticles. The use of block copolymers as templates offers the opportunity to control the size and the distribution of inorganic nanoparticles. This research is focused on the surface modification of inorganic nanoparticles to reach a good interface between nanoparticles and polymer matrices which hinders the nanoparticle aggregation. The aim of this work is to obtain a good and selective dispersion of Fe3O4 magnetic nanoparticles into different types of block copolymers such us, poly(styrene-b-methyl methacrylate) (PS-b-PMMA), poly(styrene-b-ε-caprolactone) (PS-b-PCL) poly(isoprene-b-methyl methacrylate) (PI-b-PMMA) or poly(styrene-b-butadiene-b-methyl methacrylate) (SBM) by using different grafting strategies. Fe3O4 magnetic nanoparticles have been surface-modified with polymer or block copolymer brushes following different grafting methods (grafting to, grafting from and grafting through) to achieve a selective location of nanoparticles into desired domains of the block copolymers. Morphology of fabricated hybrid nanocomposites was studied by means of atomic force microscopy (AFM) and with the aim to reach well-ordered nanostructured composites different annealing methods were used. Additionally, nanoparticle amount has been also varied in order to investigate the effect of the nanoparticle content in the morphology of the block copolymer. Nowadays different characterization methods were using in order to investigate magnetic properties of nanometer-scale electronic devices. Particularly, two different techniques have been used with the aim of characterizing synthesized nanocomposites. First, magnetic force microscopy (MFM) was used to investigate qualitatively the magnetic properties taking into account that this technique allows distinguishing magnetic domains on the sample surface. On the other hand, magnetic characterization by vibrating sample magnetometer and superconducting quantum interference device. This technique demonstrated that magnetic properties of nanoparticles have been transferred to the nanocomposites, exhibiting superparamagnetic behavior similar to that of the maghemite nanoparticles at room temperature. Obtained advanced nanostructured materials could found possible applications in the field of dye-sensitized solar cells and electronic nanodevices.

Keywords: atomic force microscopy, block copolymers, grafting techniques, iron oxide nanoparticles

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Authors: Agnieszka Krzemińska, Katarzyna Świderek, Vicente Molinier, Piotr Paneth

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In order to understand in details the interactions between ligands and the enzyme isotope effects were studied between clinically used drugs that bind in the active site of Human Immunodeficiency Virus Reverse Transcriptase, HIV-1 RT, as well as triazole-based inhibitor that binds in the allosteric pocket of this enzyme. The magnitudes and origins of the resulting binding isotope effects were analyzed. Subsequently, binding isotope effect of the same triazole-based inhibitor bound in the active site were analyzed and compared. Together, these results show differences in binding origins in two sites of the enzyme and allow to analyze binding mode and place of newly synthesized inhibitors. Typical protocol is described below on the example of triazole ligand in the allosteric pocket. Triazole was docked into allosteric cavity of HIV-1 RT with Glide using extra-precision mode as implemented in Schroedinger software. The structure of HIV-1 RT was obtained from Protein Data Bank as structure of PDB ID 2RKI. The pKa for titratable amino acids was calculated using PROPKA software, and in order to neutralize the system 15 Cl- were added using tLEaP package implemented in AMBERTools ver.1.5. Also N-terminals and C-terminals were build using tLEaP. The system was placed in 144x160x144Å3 orthorhombic box of water molecules using NAMD program. Missing parameters for triazole were obtained at the AM1 level using Antechamber software implemented in AMBERTools. The energy minimizations were carried out by means of a conjugate gradient algorithm using NAMD. Then system was heated from 0 to 300 K with temperature increment 0.001 K. Subsequently 2 ns Langevin−Verlet (NVT) MM MD simulation with AMBER force field implemented in NAMD was carried out. Periodic Boundary Conditions and cut-offs for the nonbonding interactions, range radius from 14.5 to 16 Å, are used. After 2 ns relaxation 200 ps of QM/MM MD at 300 K were simulated. The triazole was treated quantum mechanically at the AM1 level, protein was described using AMBER and water molecules were described using TIP3P, as implemented in fDynamo library. Molecules 20 Å apart from the triazole were kept frozen, with cut-offs established on range radius from 14.5 to 16 Å. In order to describe interactions between triazole and RT free energy of binding using Free Energy Perturbation method was done. The change in frequencies from ligand in solution to ligand bounded in enzyme was used to calculate binding isotope effects.

Keywords: binding isotope effects, molecular dynamics, HIV, reverse transcriptase

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Authors: Helnaz Soltani, J. N. Reddy

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Presence of fluid medium interacting with a structure can lead to failure of the structure. Since developing efficient computational model for fluid-structure interaction (FSI) problems has broader impact to realistic problems encountered in aerospace industry, ship industry, oil and gas industry, and so on, one can find an increasing need to find a method in order to investigate the effect of fluid domain on structural response. A coupled finite element formulation of problems involving FSI issue is an accurate method to predict the response of structures in contact with a fluid medium. This study proposes a finite element approach in order to study the transient response of the structures interacting with a fluid medium. Since beam and plate are considered to be the fundamental elements of almost any structure, the developed method is applied to beams and plates benchmark problems in order to demonstrate its efficiency. The formulation is a combination of the various structure theories and the solid-fluid interface boundary condition, which is used to represent the interaction between the solid and fluid regimes. Here, three different beam theories as well as three different plate theories are considered to model the solid medium, and the Navier-Stokes equation is used as the theoretical equation governed the fluid domain. For each theory, a coupled set of equations is derived where the element matrices of both regimes are calculated by Gaussian quadrature integration. The main feature of the proposed methodology is to model the fluid domain as an added mass; the external distributed force due to the presence of the fluid. We validate the accuracy of such formulation by means of some numerical examples. Since the formulation presented in this study covers several theories in literature, the applicability of our proposed approach is independent of any structure geometry. The effect of varying parameters such as structure thickness ratio, fluid density and immersion depth, are studied using numerical simulations. The results indicate that maximum vertical deflection of the structure is affected considerably in the presence of a fluid medium.

Keywords: beam and plate, finite element analysis, fluid-structure interaction, transient response

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